dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate

C28H24O5 — CID 12704706

IUPACdimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate
SMILESCOC(=O)C12C(=O)C(C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)C1CC=CC=CC12
InChIInChI=1S/C28H24O5/c1-32-25(30)27-20-16-10-5-11-17-21(20)28(24(27)29,26(31)33-2)23(19-14-8-4-9-15-19)22(27)18-12-6-3-7-13-18/h3-16,20-21H,17H2,1-2H3
InChIKeyCFJSYFUZDITQHY-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.26
Rot. Bonds4

About dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate

dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate (PubChem CID 12704706) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate
PubChem CID12704706
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Namedimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate
SMILESCOC(=O)C12C(=O)C(C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)C1CC=CC=CC12
InChIInChI=1S/C28H24O5/c1-32-25(30)27-20-16-10-5-11-17-21(20)28(24(27)29,26(31)33-2)23(19-14-8-4-9-15-19)22(27)18-12-6-3-7-13-18/h3-16,20-21H,17H2,1-2H3
InChIKeyCFJSYFUZDITQHY-UHFFFAOYSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate with MolForge

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Related Compounds

Dimethyl 4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 5291879
trimethyl (2R,3R,4S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-phenylcyclopentane-1,1,3-tricarboxylate
CID 134846394
Ethyl 2-oxo-1-(3-oxo-1-phenylbutyl)cyclopentane-1-carboxylate
CID 85249098
ethyl 1-[(E)-1,3-diphenylprop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 101861225
methyl (3S)-3-methyl-2-oxo-3-phenyl-1H-indene-1-carboxylate
CID 10858880
Dimethyl 2,4-dimethyl-3-oxo-2,4-diphenylpentanedioate
CID 67631278
ethyl (1R,5S,6Z)-6-benzylidene-4-ethyl-1,3-dimethyl-2-oxo-5-phenylcyclohex-3-ene-1-carboxylate
CID 102394821
Dimethyl 1-(3-fluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 21955159
Dimethyl 1-(2-fluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 21955190
Dimethyl 1-(4-fluorophenyl)-4-oxocyclohexane-1,3-dicarboxylate
CID 21955216
Pentyl 5-oxo-2,3-diphenylcyclopentane-1-carboxylate
CID 254061
Diethyl 1-phenylcyclohexan-4-one-1,3-dicarboxylate
CID 343902

Frequently Asked Questions

What is the IUPAC name of dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate?
The IUPAC name of dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate (CID 12704706) is dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate.
What is the SMILES notation for dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate?
The canonical SMILES for dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate is COC(=O)C12C(=O)C(C(=O)OC)(C(c3ccccc3)=C1c1ccccc1)C1CC=CC=CC12.
What is the InChIKey of dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate?
The InChIKey is CFJSYFUZDITQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c1-32-25(30)27-20-16-10-5-11-17-21(20)28(24(27)29,26(31)33-2)23(19-14-8-4-9-15-19)22(27)18-12-6-3-7-13-18/h3-16,20-21H,17H2,1-2H3.
What are the key properties of dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate?
dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate has a molecular weight of 440.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 12-oxo-10,11-diphenyltricyclo[7.2.1.02,8]dodeca-3,5,10-triene-1,9-dicarboxylate is sourced from PubChem (CID 12704706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).